3-[3-(dimethylsulfamoyl)phenyl]-1-[(3-fluorophenyl)methyl]-1-methylthiourea

C17H20FN3O2S2 — CID 8680921

IUPAC3-[3-(dimethylsulfamoyl)phenyl]-1-[(3-fluorophenyl)methyl]-1-methylthiourea
SMILESCN(Cc1cccc(F)c1)C(=S)Nc1cccc(S(=O)(=O)N(C)C)c1
InChIInChI=1S/C17H20FN3O2S2/c1-20(2)25(22,23)16-9-5-8-15(11-16)19-17(24)21(3)12-13-6-4-7-14(18)10-13/h4-11H,12H2,1-3H3,(H,19,24)
InChIKeyHWVJXELIQVNNIO-UHFFFAOYSA-N
MW381.50 g/mol
LogP2.90
Rot. Bonds5

About 3-[3-(dimethylsulfamoyl)phenyl]-1-[(3-fluorophenyl)methyl]-1-methylthiourea

3-[3-(dimethylsulfamoyl)phenyl]-1-[(3-fluorophenyl)methyl]-1-methylthiourea (PubChem CID 8680921) has the molecular formula C17H20FN3O2S2 and a molecular weight of 381.50 g/mol. Its IUPAC name is 3-[3-(dimethylsulfamoyl)phenyl]-1-[(3-fluorophenyl)methyl]-1-methylthiourea.

Molecular Properties

Compound Name3-[3-(dimethylsulfamoyl)phenyl]-1-[(3-fluorophenyl)methyl]-1-methylthiourea
PubChem CID8680921
Molecular FormulaC17H20FN3O2S2
Molecular Weight381.50 g/mol
Exact Mass381.10
IUPAC Name3-[3-(dimethylsulfamoyl)phenyl]-1-[(3-fluorophenyl)methyl]-1-methylthiourea
SMILESCN(Cc1cccc(F)c1)C(=S)Nc1cccc(S(=O)(=O)N(C)C)c1
InChIInChI=1S/C17H20FN3O2S2/c1-20(2)25(22,23)16-9-5-8-15(11-16)19-17(24)21(3)12-13-6-4-7-14(18)10-13/h4-11H,12H2,1-3H3,(H,19,24)
InChIKeyHWVJXELIQVNNIO-UHFFFAOYSA-N
XLogP2.90
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.50
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

3-[3-(dimethylsulfamoyl)phenyl]-1,1-bis(prop-2-enyl)thiourea
CID 8624470
1,1-dibutyl-3-[3-(dimethylsulfamoyl)phenyl]thiourea
CID 8624419
1-benzyl-3-[3-(dimethylsulfamoyl)phenyl]-1-(2-methoxyethyl)thiourea
CID 8680878
[1-[(3-fluorophenyl)methyl-methylamino]-1-oxopropan-2-yl] 3-(dimethylsulfamoyl)benzoate
CID 46813893
1-[3-(dimethylsulfamoyl)phenyl]-3-(2-methylpropyl)thiourea
CID 8626970
3-[3-(dimethylsulfamoyl)phenyl]-1-ethyl-1-(2-methylprop-2-enyl)thiourea
CID 8617303
1-benzhydryl-3-[3-(dimethylsulfamoyl)phenyl]-1-methylthiourea
CID 42994753
1-(3,4-dichlorophenyl)-3-[3-(dimethylsulfamoyl)phenyl]thiourea
CID 3962779
1-[3-(dimethylamino)propyl]-3-[3-(dimethylsulfamoyl)phenyl]thiourea
CID 4041337
1-[(3-fluorophenyl)methyl]-3-[3-(methoxymethyl)phenyl]-1-methylurea
CID 86988690
1-[3-(dimethylsulfamoyl)phenyl]-3-(4-hydroxyphenyl)thiourea
CID 3626438
4-(ethylamino)-3-[(3-fluorophenyl)methylamino]-N,N-dimethylbenzenesulfonamide
CID 24541411

Frequently Asked Questions

What is the IUPAC name of 3-[3-(dimethylsulfamoyl)phenyl]-1-[(3-fluorophenyl)methyl]-1-methylthiourea?
The IUPAC name of 3-[3-(dimethylsulfamoyl)phenyl]-1-[(3-fluorophenyl)methyl]-1-methylthiourea (CID 8680921) is 3-[3-(dimethylsulfamoyl)phenyl]-1-[(3-fluorophenyl)methyl]-1-methylthiourea.
What is the SMILES notation for 3-[3-(dimethylsulfamoyl)phenyl]-1-[(3-fluorophenyl)methyl]-1-methylthiourea?
The canonical SMILES for 3-[3-(dimethylsulfamoyl)phenyl]-1-[(3-fluorophenyl)methyl]-1-methylthiourea is CN(Cc1cccc(F)c1)C(=S)Nc1cccc(S(=O)(=O)N(C)C)c1.
What is the InChIKey of 3-[3-(dimethylsulfamoyl)phenyl]-1-[(3-fluorophenyl)methyl]-1-methylthiourea?
The InChIKey is HWVJXELIQVNNIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20FN3O2S2/c1-20(2)25(22,23)16-9-5-8-15(11-16)19-17(24)21(3)12-13-6-4-7-14(18)10-13/h4-11H,12H2,1-3H3,(H,19,24).
What are the key properties of 3-[3-(dimethylsulfamoyl)phenyl]-1-[(3-fluorophenyl)methyl]-1-methylthiourea?
3-[3-(dimethylsulfamoyl)phenyl]-1-[(3-fluorophenyl)methyl]-1-methylthiourea has a molecular weight of 381.50 g/mol, XLogP of 2.90, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(dimethylsulfamoyl)phenyl]-1-[(3-fluorophenyl)methyl]-1-methylthiourea is sourced from PubChem (CID 8680921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).